Structure of PDB 7osz Chain A Binding Site BS02

Receptor Information
>7osz Chain A (length=486) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFD
AEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEP
IAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTR
EFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEK
FAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEK
QFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGEDKEA
LIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPR
DMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKT
HMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQDLESMGA
KSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY
Ligand information
Ligand ID0X7
InChIInChI=1S/C13H14N4O/c1-9-4-2-3-5-10(9)8-17-13-11(12(14)18)15-6-7-16-13/h2-7H,8H2,1H3,(H2,14,18)(H,16,17)
InChIKeyRDJWFRDXOMNSOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccccc1CNc2c(nccn2)C(=O)N
CACTVS 3.385Cc1ccccc1CNc2nccnc2C(N)=O
FormulaC13 H14 N4 O
Name3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7osz Chain A Residue 1602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7osz Towards Novel 3-Aminopyrazinamide-Based Prolyl-tRNA Synthetase Inhibitors: In Silico Modelling, Thermal Shift Assay and Structural Studies.
Resolution2.46 Å
Binding residue
(original residue number in PDB)		F1161 L1162 T1164 F1167 G1274 T1276 R1278
Binding residue
(residue number reindexed from 1)		F146 L147 T149 F152 G259 T261 R263
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.15: proline--tRNA ligase.
6.1.1.17: glutamate--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004827 proline-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006433 prolyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7osz, PDBe:7osz, PDBj:7osz
PDBsum7osz
PubMed34360555
UniProtP07814|SYEP_HUMAN Bifunctional glutamate/proline--tRNA ligase (Gene Name=EPRS1)

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